1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile

C23H23N3O2 — CID 70689928

IUPAC1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2ccc(Oc3ccc(C)nc3C)cc2)c(C#N)c1=O
InChIInChI=1S/C23H23N3O2/c1-4-5-13-26-14-12-20(21(15-24)23(26)27)18-7-9-19(10-8-18)28-22-11-6-16(2)25-17(22)3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyDUPYRFFDMXTDGU-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.99
Rot. Bonds6

About 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile

1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile (PubChem CID 70689928) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
PubChem CID70689928
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2ccc(Oc3ccc(C)nc3C)cc2)c(C#N)c1=O
InChIInChI=1S/C23H23N3O2/c1-4-5-13-26-14-12-20(21(15-24)23(26)27)18-7-9-19(10-8-18)28-22-11-6-16(2)25-17(22)3/h6-12,14H,4-5,13H2,1-3H3
InChIKeyDUPYRFFDMXTDGU-UHFFFAOYSA-N
XLogP4.99
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile (CID 70689928) is 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile is CCCCn1ccc(-c2ccc(Oc3ccc(C)nc3C)cc2)c(C#N)c1=O.
What is the InChIKey of 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is DUPYRFFDMXTDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-4-5-13-26-14-12-20(21(15-24)23(26)27)18-7-9-19(10-8-18)28-22-11-6-16(2)25-17(22)3/h6-12,14H,4-5,13H2,1-3H3.
What are the key properties of 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 373.46 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(2,6-dimethyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 70689928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).